3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid

C13H17N5O2 — CID 61292392

IUPAC3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2ncnc3nc[nH]c23)(C(=O)O)C1
InChIInChI=1S/C13H17N5O2/c1-8-3-2-4-13(5-8,12(19)20)18-11-9-10(15-6-14-9)16-7-17-11/h6-8H,2-5H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyIYHHBEKZTANDPL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.80
Rot. Bonds3

About 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid

3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 61292392) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
PubChem CID61292392
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2ncnc3nc[nH]c23)(C(=O)O)C1
InChIInChI=1S/C13H17N5O2/c1-8-3-2-4-13(5-8,12(19)20)18-11-9-10(15-6-14-9)16-7-17-11/h6-8H,2-5H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyIYHHBEKZTANDPL-UHFFFAOYSA-N
XLogP1.80
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61290655
3-methyl-1-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 63617216
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79653954
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-(cyclobutylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82237602
N-(2,2-dimethylcyclopropyl)-7H-purin-6-amine
CID 61223491
N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883
1-[(6-carbamoyl-2-pyridinyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 64587554
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-7H-purin-6-amine
CID 95971222
1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 115974051
[1-[(7H-purin-6-ylamino)methyl]cyclopentyl]methanol
CID 113294054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid (CID 61292392) is 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid is CC1CCCC(Nc2ncnc3nc[nH]c23)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is IYHHBEKZTANDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8-3-2-4-13(5-8,12(19)20)18-11-9-10(15-6-14-9)16-7-17-11/h6-8H,2-5H2,1H3,(H,19,20)(H2,14,15,16,17,18).
What are the key properties of 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid?
3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61292392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).